BioLiP

PDB

BioLiP

PDB CCD ID:

RE6

Number of entries in BioLiP:

Chemical formula:

C8 H16 O2

InChI:

InChI=1S/C8H16O2/c1-3-7(2)5-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m1/s1

InChIKey:

OJTHHBCWUMTZEY-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@H](C)CCCC(=O)O
ACDLabs 12.01 OpenEye OEToolkits 2.0.7	CCC(C)CCCC(=O)O
CACTVS 3.385	CC[CH](C)CCCC(O)=O
CACTVS 3.385	CC[C@@H](C)CCCC(O)=O

Name:

(5R)-5-methylheptanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).